GENERAL INFO

Title: 000025405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.116229509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9539 0.0012 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3971 -68.5459 -62.1759 -0.0020 -8.8006 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -538.116244870 Eh
Zero-point correction 0.208684 Eh
Thermal correction to Energy 0.221112 Eh
Thermal correction to Enthalpy 0.222056 Eh
Thermal correction to Gibbs Free Energy 0.167087 Eh
Sum of electronic and zero-point Energies -537.907561 Eh
Sum of electronic and thermal Energies -537.895133 Eh
Sum of electronic and thermal Enthalpies -537.894189 Eh
Sum of electronic and thermal Free Energies -537.949158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.9538 0.0004 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0826 -68.5816 -62.4899 -0.0007 9.1831 -0.0004

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